CID 62793

Refchem:1054729

Structural Information

Molecular Formula
C21H44O2
SMILES
CCCCCCCCCCCCCCCCCCOCC(C)O
InChI
InChI=1S/C21H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h21-22H,3-20H2,1-2H3
InChIKey
ZQCIPRGNRQXXSK-UHFFFAOYSA-N
Compound name
1-octadecoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6645
Patents

328.33414 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.341416 194.4
[M+Na]+ 351.323358 194.6
[M-H]- 327.326864 190.4
[M+NH4]+ 346.367963 207.9
[M+K]+ 367.297298 191.0
[M+H-H2O]+ 311.331400 187.1
[M+HCOO]- 373.332341 211.1
[M+CH3COO]- 387.347991 214.2
[M+Na-2H]- 349.308806 191.6
[M]+ 328.33359142 201.7
[M]- 328.33468858 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.